disodium 5-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate

• ChemBase编号: 158709
• 分子式: C19H10Cl2N6Na2O7S2
• 平均质量: 615.33424
• 单一同位素质量: 613.92248261
• SMILES: c1ccc(cc1)/N=N/c1c(cc2cc(cc(c2c1O)Nc1nc(nc(n1)Cl)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: Clc1nc(nc(n1)Cl)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccccc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C19H12Cl2N6O7S2.2Na/c20-17-23-18(21)25-19(24-17)22-12-8-11(35(29,30)31)6-9-7-13(36(32,33)34)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10;;/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25);;/q;2*+1/p-2
• InChIKey: XWZDJOJCYUSIEY-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 5-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate; disodium 5-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC传统名: disodium 5-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate; disodium 5-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate
• 别名: Reactive red 2; Procion® Red MX-5B; disodium 5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenylazo)Naphthalene-2,7-disulphonate

登记号

• CAS号: 17804-49-8
• EC号: 241-776-2
• MDL号: MFCD00067094
• PubChem SID: 162252845; 24865242
• PubChem CID: 5360555

理论计算性质

• Acid pKa: -3.5461407
• 质子受体: 13
• 质子供体: 2
• LogD (pH = 5.5): 0.49236038
• LogD (pH = 7.4): 0.49177748
• Log P: 0.96591204
• 摩尔折射率: 133.7027 cm^3
• 极化性: 51.025944 Å^3
• 极化表面积: 210.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >300 °C(lit.)
• 紫外吸收波长: λmax 538 nm

安全信息

• RTECS编号: QJ6416000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 36-42/43
• 安全公开号: 22-26-36/37-45
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H317-H319-H334
• GHS警示性声明: P261-P280-P305 + P351 + P338-P342 + P311
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 97%
• 主要成分: Dye content, 40%
• Empirical Formula (Hill Notation): C19H10Cl2N6Na2O7S2

详细说明

Sigma Aldrich - 404365

包装
5, 25 g in glass bottle
法律信息
Procion is a registered trademark of Dystar Textilfarben GmbH & Co.